2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide

C30H34N6O3 — CID 70893816

IUPAC2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide
SMILESCC(=O)CC(c1ccn(-c2ccccc2)n1)N1CCCN(c2c(OCC(N)=O)c(C)cc3cccnc23)CC1
InChIInChI=1S/C30H34N6O3/c1-21-18-23-8-6-12-32-28(23)29(30(21)39-20-27(31)38)35-14-7-13-34(16-17-35)26(19-22(2)37)25-11-15-36(33-25)24-9-4-3-5-10-24/h3-6,8-12,15,18,26H,7,13-14,16-17,19-20H2,1-2H3,(H2,31,38)
InChIKeyQTGRMMLGPSDJSE-UHFFFAOYSA-N
MW526.64 g/mol
LogP3.83
Rot. Bonds9

About 2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide

2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide (PubChem CID 70893816) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide.

Molecular Properties

Compound Name2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide
PubChem CID70893816
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide
SMILESCC(=O)CC(c1ccn(-c2ccccc2)n1)N1CCCN(c2c(OCC(N)=O)c(C)cc3cccnc23)CC1
InChIInChI=1S/C30H34N6O3/c1-21-18-23-8-6-12-32-28(23)29(30(21)39-20-27(31)38)35-14-7-13-34(16-17-35)26(19-22(2)37)25-11-15-36(33-25)24-9-4-3-5-10-24/h3-6,8-12,15,18,26H,7,13-14,16-17,19-20H2,1-2H3,(H2,31,38)
InChIKeyQTGRMMLGPSDJSE-UHFFFAOYSA-N
XLogP3.83
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide?
The IUPAC name of 2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide (CID 70893816) is 2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide.
What is the SMILES notation for 2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide?
The canonical SMILES for 2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide is CC(=O)CC(c1ccn(-c2ccccc2)n1)N1CCCN(c2c(OCC(N)=O)c(C)cc3cccnc23)CC1.
What is the InChIKey of 2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide?
The InChIKey is QTGRMMLGPSDJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-21-18-23-8-6-12-32-28(23)29(30(21)39-20-27(31)38)35-14-7-13-34(16-17-35)26(19-22(2)37)25-11-15-36(33-25)24-9-4-3-5-10-24/h3-6,8-12,15,18,26H,7,13-14,16-17,19-20H2,1-2H3,(H2,31,38).
What are the key properties of 2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide?
2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide has a molecular weight of 526.64 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide is sourced from PubChem (CID 70893816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).